tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H27NO3 — CID 175456260

IUPACtert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)CC1C(O)c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-12(2)10-15-16(20)14-9-7-6-8-13(14)11-19(15)17(21)22-18(3,4)5/h6-9,12,15-16,20H,10-11H2,1-5H3
InChIKeyHGQNOYQTLKUSFV-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 175456260) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID175456260
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)CC1C(O)c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-12(2)10-15-16(20)14-9-7-6-8-13(14)11-19(15)17(21)22-18(3,4)5/h6-9,12,15-16,20H,10-11H2,1-5H3
InChIKeyHGQNOYQTLKUSFV-UHFFFAOYSA-N
XLogP3.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S,4S)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9842753
4-Hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11610557
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 46878242
tert-butyl (3S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 53811416
N-Boc-4-hydroxy-3,4-dihydro-1H-isoquinoline
CID 12120566
Tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 71756063
Tert-Butyl 4-(2-(hydroxymethyl)phenyl)piperidine-1-carboxylate
CID 57774474
Tert-butyl 6-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 59132278
tert-butyl (3R)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 60068810
1,1-Dimethylethyl 3,4-dihydro-5-(hydroxymethyl)-2(1H)-isoquinolinecarboxylate
CID 69561216
(2S,3S)-1-t-Butyloxycarbonyl-3-hydroxy-2-phenylpiperidine
CID 10901890
tert-Butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11140388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 175456260) is tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)CC1C(O)c2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HGQNOYQTLKUSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12(2)10-15-16(20)14-9-7-6-8-13(14)11-19(15)17(21)22-18(3,4)5/h6-9,12,15-16,20H,10-11H2,1-5H3.
What are the key properties of tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 175456260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).